Search Results - "Neese, F"

One-electron contributions to the g-tensor for second-order Douglas-Kroll-Hess theory by Sandhoefer, B, Neese, F

“…The electric g-tensor is a central quantity for the interpretation of electron paramagnetic resonance spectra. In this paper, a detailed derivation of the…”
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Optical absorption and emission properties of rubrene: insight from a combined experimental and theoretical study by Petrenko, T, Krylova, O, Neese, F, Sokolowski, M

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Calculating Absorption Shifts for Retinal Proteins:  Computational Challenges by Wanko, M., Hoffmann, M., Strodel, P., Koslowski, A., Thiel, W., Neese, F., Frauenheim, T., Elstner, M.

“…Rhodopsins can modulate the optical properties of their chromophores over a wide range of wavelengths. The mechanism for this spectral tuning is based on the…”
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Multi‐task tracking and classification with an adaptive radar by John‐Baptiste, Peter, Brandewie, Aaron, Vinci, Joe, Bell, Kristine, Johnson, Joel T., Neese, Christopher F., Rangaswamy, Muralidhar

“…This study investigates the use of adaptive radar waveforms in performing a multi‐task operation involving the tracking and classification of a single target…”
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Spin Interaction in Octahedral Zinc Complexes of Mono- and Diradical Schiff and Mannich Bases by Orio, M, Philouze, C, Jarjayes, O, Neese, F, Thomas, F

“…The four Schiff bases 2-tert-butyl-4-methoxy-6-[(pyridin-2-ylmethylimino)methyl]phenol, 2,4-di-tert-butyl-6-[(pyridin-2-ylmethylimino)methyl]phenol,…”
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Compact Submillimeter/Terahertz Gas Sensor With Efficient Gas Collection, Preconcentration, and ppt Sensitivity by Neese, C. F., Medvedev, I. R., Plummer, G. M., Frank, A. J., Ball, C. D., De Lucia, F. C.

“…Although heretofore unrealized, it has long been known the rotational fingerprints of gases that occupy the submillimeter/terahertz (SMM/THz) spectral region…”
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Control of electronic properties of triphenylene by substitution by Thiessen, A., Wettach, H., Meerholz, K., Neese, F., Höger, S., Hertel, D.

“…[Display omitted] ► We model influence of substitution on electronic properties of triphenylene based polycyclic aromatic hydrocarbons. ► Predictions are…”
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EPR experiments to elucidate the structure of the ready and unready states of the [NiFe] hydrogenase of Desulfovibrio vulgaris Miyazaki F by van Gastel, M, Fichtner, C, Neese, F, Lubitz, W

“…Isolation and purification of the [NiFe] hydrogenase of Desulfovibrio vulgaris Miyazaki F under aerobic conditions leads to a mixture of two states, Ni-A…”
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Electronic Structure of Activated Bleomycin:  Oxygen Intermediates in Heme versus Non-Heme Iron by Neese, Frank, Zaleski, Jeffrey M, Loeb Zaleski, Kelly, Solomon, Edward I

“…Bleomycin (BLM) is a glycopeptide antibiotic produced by the fungus Streptomyces verticillus which is used clinically for anticancer therapy. It is most active…”
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Definition of corresponding orbitals and the diradical character in broken symmetry DFT calculations on spin coupled systems by Neese, Frank

“…The broken symmetry (BS) concept is an extremely useful tool for the prediction of exchange coupling constants in molecules with interacting paramagnetic…”
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The Electronic Structure of Cu A :  A Novel Mixed-Valence Dinuclear Copper Electron-Transfer Center by Farrar, J. A., Neese, F., Lappalainen, P., Kroneck, P. M. H., Saraste, M., Zumft, W. G., Thomson, A. J.

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An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix by Neese, Frank

“…A straightforward modification of the resolution of the identity (RI) approximation to the Coulomb interaction is described. In the limit of basis sets that…”
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An analysis of a preliminary ALMA Orion KL spectrum via the use of complete experimental spectra from the laboratory by Fortman, Sarah M., McMillan, James P., Neese, Christopher F., Randall, Suzanna K., Remijan, Anthony J., Wilson, T.L., De Lucia, Frank C.

“…[Display omitted] ► Preliminary ALMA data is compared with complete experimental spectra. ► Simple models are used to simulate astronomical lineshapes with…”
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Pentahaem cytochrome c nitrite reductase: reaction with hydroxylamine, a potential reaction intermediate and substrate by Rudolf, M, Einsle, O, Neese, F, Kroneck, P M H

“…The pentahaem enzyme cytochrome c nitrite reductase catalyses the reduction of nitrite to ammonia, a key reaction in the biological nitrogen cycle. The enzyme…”
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Cavity-Based Medium Resolution Spectroscopy (CBMRS) in the THz: A Bridge Between High- and Low-Resolution Techniques for Sensor and Spectroscopy Applications by Nagarajan, Satyakumar, Neese, Christopher F., De Lucia, Frank C.

“…System technologies and sensor applications in the THz largely bifurcate between high-resolution (<;1 MHz) and low-resolution (>1 GHz) methods. There is an…”
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Quantum chemical calculations of spectroscopic properties of metalloproteins and model compounds: EPR and Mössbauer properties by Neese, Frank

“…Recently developed theoretical methods to predict EPR and Mössbauer parameters open the way for close interactions between theorists and experimentalists to…”
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THE COMPLETE, TEMPERATURE RESOLVED EXPERIMENTAL SPECTRUM OF METHYL FORMATE (HCOOCH3) BETWEEN 214.6 AND 265.4 GHz by McMillan, James P., Fortman, Sarah M., Neese, Christopher F., Lucia, Frank C. De

“…ABSTRACT Because methyl formate (HCOOCH3) is abundant in the interstellar medium and has a strong, complex spectrum, it is a major contributor to the list of…”
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High-Resolution Near-Infrared Spectroscopy of CH2 + and Its Deuterated Isotopologues by Wang, Haiming, Neese, Christopher F, Morong, Christopher P, Kleshcheva, Maria, Oka, Takeshi

“…Aiming to provide approximate rotational constants for millimeter wave spectroscopists to identify the corresponding species in space, we have recorded the…”
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Calculation of Solvent Shifts on Electronic g-Tensors with the Conductor-Like Screening Model (COSMO) and Its Self-Consistent Generalization to Real Solvents (Direct COSMO-RS) by Sinnecker, Sebastian, Rajendran, Arivazhagan, Klamt, Andreas, Diedenhofen, Michael, Neese, Frank

“…The conductor-like screening model (COSMO) was used to investigate the solvent influence on electronic g-values of organic radicals. The previously studied…”
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Implications of structural heterogeneity for the electronic structure of the final oxygen-evolving intermediate in photosystem II by Krewald, Vera, Neese, Frank, Pantazis, Dimitrios A.

“…Heterogeneity in intermediate catalytic states of the oxygen-evolving complex (OEC) of Photosystem II is known from a wide range of experimental and…”
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